Localized orbitals, local origin LORG method

Another approach involves the so-called localized orbital/local origin (LORG) scheme in conjunction with the random phase approximation (RPA). It was formulated but not implemented. In the LORG method, each localized (occupied) molecular orbital carries its own gauge origin. [Pg.272]

Linear dependence of basis functions, 164 Linear response function, 261 Linear scaling techniques, 80 Linear Synchronous Transit (LST) optimization method, 328 Local Density Approximation (LDA), Local Spin Density Approximation (LSDA) functionals, 182 Local minimum, 339 Localized Molecular Orbitals (LMO), 227 Localized orbital methods, 227 Localized Orbital/local oRiGin (LORG), for calculating magnetic properties, 252 Locally Updated Planes (LUP) optimization method, 330... [Pg.221]

LORG (localized orbital-local origin) technique for removing dependence on the coordinate system when computing NMR chemical shifts LSDA (local spin-density approximation) approximation used in more approximate DFT methods for open-shell systems LSER (linear solvent energy relationships) method for computing solvation energy... [Pg.365]

Combariza et al.122 calculated the 33S shielding tensor by the ab initio LORG (localized orbital local origin) method in the following oxothiomolybdates MoSO, Mot+O, MoS2 and M0S4-. An excellent correlation between calculated and experimental chemical shifts has been found with all the basis sets used ... [Pg.46]

The basic computational method is that of coupled Hartree-Fock perturbation theory (14). At present we prefer the GIAO implementation mentioned above because of its computational efficiency and ease of use, but we have previously used a common gauge-origin method as implemented in the software SYSMO (15) as well as the random-phase approximation, localized orbital (RPA LORG) approach as implemented in the software RPAC (16). [Pg.306]